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  <h1>Source code for pymatgen.io.prismatic</h1><div class="highlight"><pre>
<span></span><span class="c1"># coding: utf-8</span>
<span class="c1"># Copyright (c) Pymatgen Development Team.</span>
<span class="c1"># Distributed under the terms of the MIT License.</span>

<span class="sd">&quot;&quot;&quot;</span>
<span class="sd">Write Prismatic (http://prism-em.com/) input files.</span>
<span class="sd">&quot;&quot;&quot;</span>


<div class="viewcode-block" id="Prismatic"><a class="viewcode-back" href="../../../pymatgen.io.prismatic.html#pymatgen.io.prismatic.Prismatic">[docs]</a><span class="k">class</span> <span class="nc">Prismatic</span><span class="p">:</span>
    <span class="sd">&quot;&quot;&quot;</span>
<span class="sd">    Class to write Prismatic  (http://prism-em.com/) input files.</span>
<span class="sd">    This is designed for STEM image simulation.</span>
<span class="sd">    &quot;&quot;&quot;</span>

    <span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">structure</span><span class="p">,</span> <span class="n">comment</span><span class="o">=</span><span class="s2">&quot;Generated by pymatgen&quot;</span><span class="p">):</span>
        <span class="sd">&quot;&quot;&quot;</span>
<span class="sd">        Args:</span>
<span class="sd">            structure: pymatgen Structure</span>
<span class="sd">            comment (str): comment</span>
<span class="sd">        &quot;&quot;&quot;</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">structure</span> <span class="o">=</span> <span class="n">structure</span>
        <span class="bp">self</span><span class="o">.</span><span class="n">comment</span> <span class="o">=</span> <span class="n">comment</span>

<div class="viewcode-block" id="Prismatic.to_string"><a class="viewcode-back" href="../../../pymatgen.io.prismatic.html#pymatgen.io.prismatic.Prismatic.to_string">[docs]</a>    <span class="k">def</span> <span class="nf">to_string</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
        <span class="sd">&quot;&quot;&quot;</span>
<span class="sd">        Returns: Prismatic XYZ file. This is similar to XYZ format</span>
<span class="sd">        but has specific requirements for extra fields, headers, etc.</span>
<span class="sd">        &quot;&quot;&quot;</span>

        <span class="n">l</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">structure</span><span class="o">.</span><span class="n">lattice</span>
        <span class="n">lines</span> <span class="o">=</span> <span class="p">[</span><span class="bp">self</span><span class="o">.</span><span class="n">comment</span><span class="p">,</span> <span class="s2">&quot;</span><span class="si">{}</span><span class="s2"> </span><span class="si">{}</span><span class="s2"> </span><span class="si">{}</span><span class="s2">&quot;</span><span class="o">.</span><span class="n">format</span><span class="p">(</span><span class="n">l</span><span class="o">.</span><span class="n">a</span><span class="p">,</span> <span class="n">l</span><span class="o">.</span><span class="n">b</span><span class="p">,</span> <span class="n">l</span><span class="o">.</span><span class="n">c</span><span class="p">)]</span>
        <span class="k">for</span> <span class="n">site</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">structure</span><span class="p">:</span>
            <span class="k">for</span> <span class="n">sp</span><span class="p">,</span> <span class="n">occu</span> <span class="ow">in</span> <span class="n">site</span><span class="o">.</span><span class="n">species</span><span class="o">.</span><span class="n">items</span><span class="p">():</span>
                <span class="n">lines</span><span class="o">.</span><span class="n">append</span><span class="p">(</span>
                    <span class="s2">&quot;</span><span class="si">{}</span><span class="s2"> </span><span class="si">{}</span><span class="s2"> </span><span class="si">{}</span><span class="s2"> </span><span class="si">{}</span><span class="s2"> </span><span class="si">{}</span><span class="s2"> </span><span class="si">{}</span><span class="s2">&quot;</span><span class="o">.</span><span class="n">format</span><span class="p">(</span>
                        <span class="n">sp</span><span class="o">.</span><span class="n">Z</span><span class="p">,</span>
                        <span class="n">site</span><span class="o">.</span><span class="n">coords</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span>
                        <span class="n">site</span><span class="o">.</span><span class="n">coords</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span>
                        <span class="n">site</span><span class="o">.</span><span class="n">coords</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span>
                        <span class="n">occu</span><span class="p">,</span>
                        <span class="n">site</span><span class="o">.</span><span class="n">properties</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s2">&quot;thermal_sigma&quot;</span><span class="p">,</span> <span class="mi">0</span><span class="p">),</span>
                    <span class="p">)</span>
                <span class="p">)</span>

        <span class="n">lines</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="s2">&quot;-1&quot;</span><span class="p">)</span>

        <span class="k">return</span> <span class="s2">&quot;</span><span class="se">\n</span><span class="s2">&quot;</span><span class="o">.</span><span class="n">join</span><span class="p">(</span><span class="n">lines</span><span class="p">)</span></div></div>
</pre></div>

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